Information card for entry 4023647

Structure parameters

• Formula: C20 H18 N2 O6
• Calculated formula: C20 H18 N2 O6
• SMILES: o1nc(cc1c1c(c(cnc1c1ccc(OC)cc1)C(=O)OC)C(=O)OC)C
• Title of publication: Me~3~SiCl-Promoted Three-Component Coupling Reaction of a Functionalized Enamine, an Acetal, and an Alkyne: An Unprecedented Approach to the Synthesis of Tetrasubstituted Pyridines via a [3 + 2 + 1] Intermolecular Cyclization
• Authors of publication: Toshiaki Sasada; Norio Sakai; Takeo Konakahara
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 6905 - 6908
• a: 6.7232 ± 0.001 Å
• b: 24.783 ± 0.004 Å
• c: 10.9025 ± 0.0016 Å
• α: 90°
• β: 95.596 ± 0.002°
• γ: 90°
• Cell volume: 1808 ± 0.5 ų
• Cell temperature: 273 K
• Ambient diffraction temperature: 273 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1347
• Residual factor for significantly intense reflections: 0.1298
• Weighted residual factors for significantly intense reflections: 0.3149
• Weighted residual factors for all reflections included in the refinement: 0.3179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No